1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea

C16H21F3N6S — CID 19334361

IUPAC1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
SMILESCc1c(NC(=S)NCCCn2nc(C(F)(F)F)cc2C2CC2)cnn1C
InChIInChI=1S/C16H21F3N6S/c1-10-12(9-21-24(10)2)22-15(26)20-6-3-7-25-13(11-4-5-11)8-14(23-25)16(17,18)19/h8-9,11H,3-7H2,1-2H3,(H2,20,22,26)
InChIKeySHBAZZSHSHHXHC-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.20
Rot. Bonds6

About 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea

1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea (PubChem CID 19334361) has the molecular formula C16H21F3N6S and a molecular weight of 386.45 g/mol. Its IUPAC name is 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
PubChem CID19334361
Molecular FormulaC16H21F3N6S
Molecular Weight386.45 g/mol
Exact Mass386.15
IUPAC Name1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
SMILESCc1c(NC(=S)NCCCn2nc(C(F)(F)F)cc2C2CC2)cnn1C
InChIInChI=1S/C16H21F3N6S/c1-10-12(9-21-24(10)2)22-15(26)20-6-3-7-25-13(11-4-5-11)8-14(23-25)16(17,18)19/h8-9,11H,3-7H2,1-2H3,(H2,20,22,26)
InChIKeySHBAZZSHSHHXHC-UHFFFAOYSA-N
XLogP3.20
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea?
The IUPAC name of 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea (CID 19334361) is 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea is Cc1c(NC(=S)NCCCn2nc(C(F)(F)F)cc2C2CC2)cnn1C.
What is the InChIKey of 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea?
The InChIKey is SHBAZZSHSHHXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N6S/c1-10-12(9-21-24(10)2)22-15(26)20-6-3-7-25-13(11-4-5-11)8-14(23-25)16(17,18)19/h8-9,11H,3-7H2,1-2H3,(H2,20,22,26).
What are the key properties of 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea?
1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea has a molecular weight of 386.45 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea is sourced from PubChem (CID 19334361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).